LAMMPS (17 Feb 2022)
# compute stress/cartesian for a flat liquid-vapor interface

units           lj
atom_style      atomic
processors      * * 1

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 30
region    liquid block 0 10 0 10 10 20
create_box      1 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
  1 by 1 by 1 MPI processor grid
create_atoms    1 region liquid
Created 4200 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
  create_atoms CPU = 0.001 seconds
mass            1 1.0

velocity        all create 0.65 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5

neighbor        0.3 bin
neigh_modify    every 20 delay 0 check no

fix             1 all nvt temp 0.7 0.7 0.2

#dump           id all atom 50 dump.flat

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

fix 2 all recenter NULL NULL 15 units lattice
compute p1 all stress/cartesian z 0.5
Adjusting first bin width for compute stress/cartesian from 0.500000 to 0.503879
fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector

thermo          50
thermo_style custom step temp epair emol etotal press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50][6] c_p1[50][7] c_p1[50][8]

run             1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- compute stress/cartesian:

@article{galteland2021nanothermodynamic,
title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore},
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe},
journal={Nanomaterials},
volume={11},
number={1},
pages={165},
year={2021},
publisher={Multidisciplinary Digital Publishing Institute}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 36
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) compute stress/cartesian, occasional, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 3.943 | 3.943 | 3.943 Mbytes
Step Temp E_pair E_mol TotEng Press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50][6] c_p1[50][7] c_p1[50][8] 
       0         0.65   -6.5342767            0   -5.5595088   -1.9070205            0            0            0   -3.2273011   -3.2273011   -6.2353173 
      50   0.36842234   -6.0304191            0   -5.4779172  -0.76896135   0.17498049   0.24679132   0.30689944   -2.7027121   -3.7561009   -1.9919263 
     100   0.50896152   -6.0786202            0   -5.3153597  -0.58839893   0.23650081   0.36888111   0.20899869  0.022887179  -0.64485123   -2.1340762 
     150   0.63567071   -6.0832159            0   -5.1299368  -0.29587266   0.33559137   0.37138538   0.35269743  -0.68803817  -0.68430121   -1.7978609 
     200   0.72324528   -6.0689996            0     -4.98439 -0.020342078   0.34858492   0.37486254   0.35223764  -0.36879601   0.20311125   -1.0543778 
     250   0.74387008   -6.1188743            0   -5.0033349   0.11337395   0.55467125   0.43963204    0.5365495    1.5554907    1.4490947   0.71944827 
     300   0.69112666   -6.1838992            0   -5.1474561   0.18290797    0.7992109   0.68033596   0.58700814    3.5089443    4.2857349    3.2581159 
     350   0.67772633   -6.2400592            0   -5.2237117   0.27698807   0.67830305    0.6761273   0.49704933    4.5557554    4.9263741    3.1723378 
     400   0.70714238   -6.2783031            0   -5.2178421   0.41150934   0.49425756   0.60546702    0.7065831    4.2198909    3.9825086    2.8430036 
     450   0.71843478   -6.2870874            0   -5.2096918   0.57099811   0.46302073   0.39182703   0.63984313    3.4046591    4.6556487    1.9030295 
     500   0.69813385   -6.3041653            0   -5.2572139   0.53883987   0.68729617   0.59378012   0.48664837    7.3244236    5.6670237     2.596186 
     550   0.67043069   -6.3035289            0   -5.2981223   0.36370002   0.60222672   0.48812986   0.43026583    3.4315746     3.580443     1.541178 
     600   0.68196102     -6.26442            0    -5.241722   0.22122892   0.62489919   0.52111415   0.54877849    2.8361857    2.3873253    1.2353165 
     650   0.69413189   -6.1759937            0   -5.1350438   0.12782621   0.53663901    0.4268154   0.48481915      2.55077    2.4568322   0.98505597 
     700   0.70034968   -6.1028735            0   -5.0525991  0.029208853   0.40182056   0.43835043    0.4079067     2.639108    2.0850376   0.84200793 
     750   0.70266272    -6.036839            0   -4.9830959 -0.088703619   0.45987327   0.44507175   0.51137827   0.80703415    0.9388271  -0.94688133 
     800   0.68551399   -5.9410263            0   -4.9130002  -0.18134075   0.41401386   0.52006295   0.48363173  -0.51532128  -0.59039802   -1.6540483 
     850    0.6866836   -5.8390431            0   -4.8092629  -0.27593375   0.44348212    0.4806576   0.51909045  -0.32773941  -0.19125952    -1.746798 
     900   0.67608249    -5.711593            0   -4.6977107  -0.28650991   0.41295263   0.58244529   0.51061419    1.1176204   0.85808642  -0.50262868 
     950   0.68080988   -5.6043546            0   -4.5833829  -0.29765481   0.50435084   0.49611677    0.5263358   -1.0396644  -0.85737705   -1.3764034 
    1000   0.68792271   -5.5015077            0   -4.4698694  -0.27955533   0.63890467   0.66446292   0.51353613  -0.39241484  -0.64122487  -0.78501452 
Loop time of 2.06097 on 1 procs for 1000 steps with 4200 atoms

Performance: 209609.664 tau/day, 485.208 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4899     | 1.4899     | 1.4899     |   0.0 | 72.29
Neigh   | 0.22785    | 0.22785    | 0.22785    |   0.0 | 11.06
Comm    | 0.017142   | 0.017142   | 0.017142   |   0.0 |  0.83
Output  | 0.15511    | 0.15511    | 0.15511    |   0.0 |  7.53
Modify  | 0.16608    | 0.16608    | 0.16608    |   0.0 |  8.06
Other   |            | 0.004898   |            |       |  0.24

Nlocal:           4200 ave        4200 max        4200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3393 ave        3393 max        3393 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         144737 ave      144737 max      144737 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 144737
Ave neighs/atom = 34.46119
Neighbor list builds = 50
Dangerous builds not checked
Total wall time: 0:00:02
